REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3p94_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXXXEKGDW AQFGRYAEAN KTVKVPSNVV DATA SEQUENCE FXGNSITDGW WPADSTFFIR NNFVDRGISG QTTSEXLVRF RQDVINLKPK DATA SEQUENCE AVVILAGIND IAHNNGVIAL ENVFGNLVSX AELAKANHIK VIFCSVLPAY DATA SEQUENCE DFPWRPGXQP ADKVIQLNKW IKEYADKNGL TYVDYHSAXK DERNGLPANL DATA SEQUENCE SKDGVHPTLE GYKIXEKIVL EAIHKTVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.972 3.960 0.020 0.000 0.244 0 G C 0.000 174.913 174.900 0.022 0.000 0.946 0 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 26 K N 0.117 120.561 120.400 0.072 0.000 2.329 26 K HA 0.226 4.558 4.320 0.020 0.000 0.198 26 K C 1.135 177.775 176.600 0.067 0.000 1.085 26 K CA 0.852 57.172 56.287 0.056 0.000 0.961 26 K CB 0.315 32.840 32.500 0.042 0.000 0.971 26 K HN 0.536 nan 8.250 nan 0.000 0.502 27 G N 1.294 110.143 108.800 0.082 0.000 2.630 27 G HA2 0.010 3.982 3.960 0.020 0.000 0.223 27 G HA3 0.010 3.982 3.960 0.020 0.000 0.223 27 G C -0.853 174.122 174.900 0.125 0.000 1.434 27 G CA -0.212 44.938 45.100 0.083 0.000 1.057 27 G HN 0.068 nan 8.290 nan 0.000 0.570 28 D N -0.620 119.849 120.400 0.115 0.000 2.483 28 D HA 0.043 4.695 4.640 0.020 0.000 0.220 28 D C 0.901 177.293 176.300 0.154 0.000 1.173 28 D CA -0.750 53.343 54.000 0.156 0.000 0.964 28 D CB -0.011 40.859 40.800 0.116 0.000 1.046 28 D HN 0.343 nan 8.370 nan 0.000 0.517 29 W N 4.221 125.551 121.300 0.050 0.000 2.318 29 W HA -0.250 4.422 4.660 0.020 0.000 0.313 29 W C 1.679 178.187 176.519 -0.018 0.000 1.221 29 W CA 2.194 59.552 57.345 0.022 0.000 1.266 29 W CB -0.120 29.360 29.460 0.033 0.000 1.150 29 W HN 0.438 nan 8.180 nan 0.000 0.496 30 A N -0.369 122.391 122.820 -0.100 0.000 2.208 30 A HA 0.014 4.346 4.320 0.020 0.000 0.209 30 A C 0.895 178.193 177.584 -0.477 0.000 1.161 30 A CA 0.937 52.656 52.037 -0.530 0.000 0.782 30 A CB -0.576 18.147 19.000 -0.462 0.000 0.816 30 A HN 0.456 nan 8.150 nan 0.000 0.477 31 Q N -2.313 117.346 119.800 -0.236 0.000 2.460 31 Q HA -0.230 4.122 4.340 0.020 0.000 0.311 31 Q C 0.058 175.997 176.000 -0.102 0.000 1.396 31 Q CA 0.448 56.164 55.803 -0.146 0.000 0.838 31 Q CB -2.100 26.523 28.738 -0.192 0.000 1.140 31 Q HN 0.673 nan 8.270 nan 0.000 0.415 32 F N -0.917 119.030 119.950 -0.005 0.000 2.293 32 F HA -0.059 4.480 4.527 0.020 0.000 0.300 32 F C 2.324 178.122 175.800 -0.002 0.000 1.086 32 F CA 1.488 59.499 58.000 0.018 0.000 1.375 32 F CB -0.155 38.868 39.000 0.038 0.000 1.045 32 F HN 0.441 nan 8.300 nan 0.000 0.516 33 G N -0.657 108.233 108.800 0.151 0.000 2.471 33 G HA2 -0.259 3.713 3.960 0.020 0.000 0.219 33 G HA3 -0.259 3.713 3.960 0.020 0.000 0.219 33 G C 1.691 176.565 174.900 -0.043 0.000 1.125 33 G CA 0.607 45.737 45.100 0.049 0.000 0.775 33 G HN 0.185 nan 8.290 nan 0.000 0.548 34 R N -0.186 120.241 120.500 -0.122 0.000 2.073 34 R HA -0.068 4.284 4.340 0.020 0.000 0.234 34 R C 1.245 177.285 176.300 -0.433 0.000 1.134 34 R CA 1.387 57.281 56.100 -0.344 0.000 0.952 34 R CB -0.518 29.485 30.300 -0.494 0.000 0.850 34 R HN 0.411 nan 8.270 nan 0.000 0.433 35 Y N -0.816 119.465 120.300 -0.032 0.000 2.557 35 Y HA 0.484 5.046 4.550 0.020 0.000 0.247 35 Y C 1.560 177.451 175.900 -0.015 0.000 1.164 35 Y CA -0.127 57.948 58.100 -0.042 0.000 1.218 35 Y CB 0.126 38.552 38.460 -0.058 0.000 1.210 35 Y HN 0.173 nan 8.280 nan 0.000 0.529 36 A N 0.352 123.249 122.820 0.128 0.000 1.892 36 A HA -0.207 4.125 4.320 0.020 0.000 0.218 36 A C 2.155 179.772 177.584 0.056 0.000 1.188 36 A CA 2.109 54.203 52.037 0.094 0.000 0.631 36 A CB -0.200 18.845 19.000 0.074 0.000 0.822 36 A HN 0.270 nan 8.150 nan 0.000 0.447 37 E N -0.399 119.823 120.200 0.036 0.000 2.046 37 E HA -0.044 4.318 4.350 0.020 0.000 0.190 37 E C 2.424 179.036 176.600 0.021 0.000 0.982 37 E CA 1.168 57.578 56.400 0.016 0.000 0.800 37 E CB -0.729 28.969 29.700 -0.003 0.000 0.756 37 E HN 0.557 nan 8.360 nan 0.000 0.449 38 A N 2.092 124.938 122.820 0.044 0.000 1.940 38 A HA -0.221 4.111 4.320 0.020 0.000 0.219 38 A C 1.901 179.494 177.584 0.016 0.000 1.176 38 A CA 1.636 53.697 52.037 0.041 0.000 0.631 38 A CB -0.565 18.505 19.000 0.117 0.000 0.814 38 A HN 0.151 nan 8.150 nan 0.000 0.446 39 N N 0.200 118.917 118.700 0.028 0.000 2.223 39 N HA -0.122 4.630 4.740 0.020 0.000 0.185 39 N C 1.407 176.914 175.510 -0.005 0.000 1.016 39 N CA 1.303 54.353 53.050 0.000 0.000 0.863 39 N CB -0.304 38.193 38.487 0.018 0.000 0.983 39 N HN 0.583 nan 8.380 nan 0.000 0.429 40 K N -0.164 120.237 120.400 0.002 0.000 2.362 40 K HA -0.007 4.324 4.320 0.020 0.000 0.200 40 K C 1.170 177.765 176.600 -0.008 0.000 1.046 40 K CA 1.280 57.565 56.287 -0.003 0.000 0.952 40 K CB 0.034 32.534 32.500 -0.001 0.000 0.753 40 K HN 0.373 nan 8.250 nan 0.000 0.466 41 T N -2.683 111.864 114.554 -0.011 0.000 3.040 41 T HA 0.179 4.541 4.350 0.020 0.000 0.266 41 T C 0.468 175.157 174.700 -0.019 0.000 1.005 41 T CA -0.475 61.617 62.100 -0.014 0.000 0.906 41 T CB 0.149 69.008 68.868 -0.014 0.000 1.082 41 T HN -0.247 nan 8.240 nan 0.000 0.531 42 V N 2.764 122.664 119.914 -0.024 0.000 2.572 42 V HA 0.260 4.392 4.120 0.020 0.000 0.291 42 V C 0.664 176.745 176.094 -0.022 0.000 1.039 42 V CA -0.655 61.627 62.300 -0.030 0.000 1.055 42 V CB 0.885 32.682 31.823 -0.045 0.000 0.969 42 V HN 0.401 nan 8.190 nan 0.000 0.482 43 K N 5.048 125.437 120.400 -0.018 0.000 2.383 43 K HA 0.309 4.641 4.320 0.020 0.000 0.286 43 K C -0.703 175.890 176.600 -0.011 0.000 1.051 43 K CA -0.248 56.032 56.287 -0.012 0.000 0.974 43 K CB 0.664 33.158 32.500 -0.010 0.000 0.968 43 K HN 0.537 nan 8.250 nan 0.000 0.475 44 V N 7.504 127.413 119.914 -0.009 0.000 2.448 44 V HA 0.453 4.585 4.120 0.020 0.000 0.295 44 V C -1.691 174.402 176.094 -0.002 0.000 1.025 44 V CA -1.744 60.551 62.300 -0.007 0.000 0.859 44 V CB 1.520 33.337 31.823 -0.010 0.000 0.988 44 V HN 0.983 nan 8.190 nan 0.000 0.431 45 P HA 0.282 nan 4.420 nan 0.000 0.271 45 P C -0.222 177.081 177.300 0.004 0.000 1.216 45 P CA -0.053 63.049 63.100 0.004 0.000 0.776 45 P CB 0.998 32.704 31.700 0.011 0.000 0.881 46 S N 1.052 116.753 115.700 0.002 0.000 2.719 46 S HA 0.247 4.729 4.470 0.020 0.000 0.285 46 S C 0.844 175.461 174.600 0.028 0.000 1.137 46 S CA -0.432 57.773 58.200 0.009 0.000 1.012 46 S CB 1.208 64.406 63.200 -0.005 0.000 1.134 46 S HN 0.540 nan 8.310 nan 0.000 0.544 47 N N -0.456 118.278 118.700 0.057 0.000 2.358 47 N HA 0.177 4.929 4.740 0.020 0.000 0.209 47 N C -0.630 174.939 175.510 0.099 0.000 1.033 47 N CA 0.694 53.801 53.050 0.095 0.000 1.021 47 N CB -0.349 38.224 38.487 0.143 0.000 1.244 47 N HN 0.510 nan 8.380 nan 0.000 0.523 48 V N 1.109 121.117 119.914 0.156 0.000 2.638 48 V HA 0.486 4.618 4.120 0.020 0.000 0.306 48 V C -0.833 175.317 176.094 0.094 0.000 1.052 48 V CA -0.931 61.409 62.300 0.066 0.000 0.885 48 V CB 1.869 33.661 31.823 -0.052 0.000 0.999 48 V HN 0.028 nan 8.190 nan 0.000 0.424 49 V N 5.016 124.930 119.914 0.000 0.000 2.435 49 V HA 0.543 4.675 4.120 0.020 0.000 0.290 49 V C -0.382 175.735 176.094 0.038 0.000 1.030 49 V CA -0.308 61.999 62.300 0.011 0.000 0.881 49 V CB 1.472 33.233 31.823 -0.104 0.000 0.983 49 V HN 0.638 nan 8.190 nan 0.000 0.445 53 N N -1.332 117.489 118.700 0.201 0.000 2.818 53 N HA 0.382 5.134 4.740 0.020 0.000 0.312 53 N C 1.507 177.126 175.510 0.182 0.000 1.368 53 N CA 0.543 53.688 53.050 0.159 0.000 0.817 53 N CB -0.165 38.418 38.487 0.159 0.000 1.116 53 N HN 0.317 nan 8.380 nan 0.000 0.519 54 S N -0.581 115.218 115.700 0.165 0.000 2.419 54 S HA 0.015 4.497 4.470 0.020 0.000 0.233 54 S C 1.822 176.598 174.600 0.293 0.000 1.016 54 S CA 0.693 58.976 58.200 0.139 0.000 0.974 54 S CB -0.733 62.453 63.200 -0.023 0.000 0.786 54 S HN 0.424 nan 8.310 nan 0.000 0.492 55 I N 1.506 122.301 120.570 0.374 0.000 2.252 55 I HA -0.155 4.027 4.170 0.020 0.000 0.245 55 I C 2.474 178.880 176.117 0.481 0.000 1.102 55 I CA 1.143 62.671 61.300 0.381 0.000 1.385 55 I CB -0.716 37.413 38.000 0.216 0.000 1.064 55 I HN 0.255 nan 8.210 nan 0.000 0.414 56 T N -0.546 114.293 114.554 0.474 0.000 2.812 56 T HA -0.172 4.190 4.350 0.020 0.000 0.264 56 T C 1.619 176.618 174.700 0.498 0.000 1.042 56 T CA 1.349 63.814 62.100 0.609 0.000 1.140 56 T CB -0.268 68.912 68.868 0.521 0.000 0.870 56 T HN 0.254 nan 8.240 nan 0.000 0.445 57 D N 0.984 121.586 120.400 0.337 0.000 2.218 57 D HA -0.020 4.632 4.640 0.020 0.000 0.204 57 D C 2.178 178.644 176.300 0.278 0.000 0.976 57 D CA 0.868 55.021 54.000 0.254 0.000 0.853 57 D CB -0.474 40.416 40.800 0.150 0.000 0.939 57 D HN 0.468 nan 8.370 nan 0.000 0.481 58 G N -0.927 108.056 108.800 0.306 0.000 2.880 58 G HA2 -0.177 3.795 3.960 0.020 0.000 0.209 58 G HA3 -0.177 3.795 3.960 0.020 0.000 0.209 58 G C 1.314 176.299 174.900 0.141 0.000 1.157 58 G CA -0.206 45.057 45.100 0.270 0.000 0.779 58 G HN 0.212 nan 8.290 nan 0.000 0.539 59 W N 0.520 121.761 121.300 -0.098 0.000 2.379 59 W HA 0.012 4.682 4.660 0.017 0.000 0.307 59 W C 2.000 178.439 176.519 -0.135 0.000 1.200 59 W CA 0.518 57.528 57.345 -0.558 0.000 1.297 59 W CB -0.739 28.614 29.460 -0.178 0.000 1.140 59 W HN 0.337 nan 8.180 nan 0.000 0.507 60 W N 2.830 124.346 121.300 0.360 0.000 2.335 60 W HA -0.199 4.474 4.660 0.020 0.000 0.311 60 W C -0.448 176.147 176.519 0.128 0.000 1.213 60 W CA 2.691 60.195 57.345 0.265 0.000 1.274 60 W CB -1.488 28.102 29.460 0.216 0.000 1.148 60 W HN -0.233 nan 8.180 nan 0.000 0.498 61 P HA -0.165 nan 4.420 nan 0.000 0.218 61 P C 1.259 178.463 177.300 -0.160 0.000 1.148 61 P CA 2.832 65.894 63.100 -0.063 0.000 0.822 61 P CB -0.501 31.285 31.700 0.144 0.000 0.784 62 A N -0.755 122.005 122.820 -0.101 0.000 1.930 62 A HA -0.066 4.266 4.320 0.020 0.000 0.215 62 A C 1.167 178.678 177.584 -0.121 0.000 1.176 62 A CA 1.394 53.375 52.037 -0.095 0.000 0.632 62 A CB -0.590 18.343 19.000 -0.112 0.000 0.819 62 A HN 0.117 nan 8.150 nan 0.000 0.445 63 D N -1.531 118.788 120.400 -0.134 0.000 2.472 63 D HA 0.197 4.849 4.640 0.020 0.000 0.248 63 D C 0.959 177.142 176.300 -0.196 0.000 1.271 63 D CA 0.481 54.417 54.000 -0.105 0.000 0.888 63 D CB 0.558 41.373 40.800 0.025 0.000 1.337 63 D HN 0.133 nan 8.370 nan 0.000 0.526 64 S N 0.715 116.147 115.700 -0.446 0.000 2.440 64 S HA -0.196 4.286 4.470 0.020 0.000 0.240 64 S C 1.533 176.023 174.600 -0.183 0.000 1.014 64 S CA 1.725 59.465 58.200 -0.765 0.000 0.980 64 S CB -0.436 62.266 63.200 -0.830 0.000 0.775 64 S HN 0.448 nan 8.310 nan 0.000 0.499 65 T N -2.759 111.746 114.554 -0.082 0.000 3.054 65 T HA 0.292 4.654 4.350 0.020 0.000 0.255 65 T C 1.012 175.671 174.700 -0.067 0.000 1.035 65 T CA -0.227 61.863 62.100 -0.017 0.000 0.941 65 T CB -0.529 68.319 68.868 -0.034 0.000 1.026 65 T HN 0.258 nan 8.240 nan 0.000 0.533 66 F N 2.296 122.088 119.950 -0.264 0.000 2.065 66 F HA -0.006 4.533 4.527 0.020 0.000 0.298 66 F C 1.332 176.767 175.800 -0.608 0.000 1.112 66 F CA 0.956 58.648 58.000 -0.514 0.000 1.212 66 F CB -0.613 37.859 39.000 -0.879 0.000 0.975 66 F HN 0.201 nan 8.300 nan 0.000 0.476 67 F N 0.118 119.737 119.950 -0.551 0.000 2.128 67 F HA -0.055 4.485 4.527 0.022 0.000 0.295 67 F C 2.389 177.919 175.800 -0.449 0.000 1.100 67 F CA 1.345 58.983 58.000 -0.604 0.000 1.260 67 F CB -1.022 37.801 39.000 -0.295 0.000 1.009 67 F HN -0.087 nan 8.300 nan 0.000 0.476 68 I N 0.686 121.213 120.570 -0.073 0.000 2.179 68 I HA -0.293 3.889 4.170 0.020 0.000 0.242 68 I C 2.639 178.642 176.117 -0.190 0.000 1.088 68 I CA 1.478 62.728 61.300 -0.083 0.000 1.357 68 I CB -0.436 37.570 38.000 0.010 0.000 1.051 68 I HN 0.098 nan 8.210 nan 0.000 0.409 69 R N 0.543 120.899 120.500 -0.241 0.000 2.237 69 R HA -0.064 4.288 4.340 0.020 0.000 0.219 69 R C 1.142 177.226 176.300 -0.359 0.000 1.080 69 R CA 1.301 57.258 56.100 -0.239 0.000 0.995 69 R CB -0.496 29.696 30.300 -0.180 0.000 0.875 69 R HN 0.380 nan 8.270 nan 0.000 0.462 70 N N 0.768 119.085 118.700 -0.638 0.000 2.205 70 N HA -0.049 4.703 4.740 0.020 0.000 0.201 70 N C -0.455 174.552 175.510 -0.838 0.000 1.128 70 N CA 0.102 52.586 53.050 -0.945 0.000 0.867 70 N CB 0.282 37.640 38.487 -1.882 0.000 0.996 70 N HN 0.202 nan 8.380 nan 0.000 0.503 71 N N 0.610 119.028 118.700 -0.471 0.000 2.756 71 N HA -0.195 4.557 4.740 0.020 0.000 0.248 71 N C -1.554 173.953 175.510 -0.005 0.000 1.062 71 N CA 0.352 53.289 53.050 -0.188 0.000 0.696 71 N CB -1.607 36.821 38.487 -0.097 0.000 0.946 71 N HN 0.004 nan 8.380 nan 0.000 0.548 72 F N -0.679 119.216 119.950 -0.091 0.000 2.425 72 F HA 0.573 5.111 4.527 0.018 0.000 0.331 72 F C 0.805 176.592 175.800 -0.022 0.000 1.085 72 F CA -1.345 56.643 58.000 -0.020 0.000 1.028 72 F CB 1.337 40.263 39.000 -0.123 0.000 1.177 72 F HN -0.164 nan 8.300 nan 0.000 0.487 73 V N 2.037 122.051 119.914 0.166 0.000 2.350 73 V HA 0.190 4.322 4.120 0.020 0.000 0.276 73 V C -0.560 175.395 176.094 -0.233 0.000 1.028 73 V CA -0.768 61.490 62.300 -0.069 0.000 0.860 73 V CB 1.308 33.080 31.823 -0.085 0.000 0.990 73 V HN 0.613 nan 8.190 nan 0.000 0.453 74 D N 5.174 125.226 120.400 -0.581 0.000 2.316 74 D HA 0.265 4.916 4.640 0.020 0.000 0.245 74 D C 0.478 176.383 176.300 -0.658 0.000 1.171 74 D CA -0.326 53.145 54.000 -0.882 0.000 0.856 74 D CB 0.703 40.579 40.800 -1.540 0.000 1.090 74 D HN 0.286 nan 8.370 nan 0.000 0.476 75 R N 3.022 123.250 120.500 -0.453 0.000 2.690 75 R HA 0.321 4.673 4.340 0.020 0.000 0.419 75 R C 0.326 176.584 176.300 -0.070 0.000 1.090 75 R CA -0.561 55.200 56.100 -0.564 0.000 1.064 75 R CB 1.013 31.044 30.300 -0.448 0.000 1.391 75 R HN 0.452 nan 8.270 nan 0.000 0.586 76 G N 0.741 109.580 108.800 0.064 0.000 2.432 76 G HA2 0.480 4.452 3.960 0.020 0.000 0.257 76 G HA3 0.480 4.452 3.960 0.020 0.000 0.257 76 G C -0.169 174.868 174.900 0.228 0.000 1.238 76 G CA -0.239 44.975 45.100 0.189 0.000 0.838 76 G HN 0.163 nan 8.290 nan 0.000 0.547 77 I N 1.370 122.028 120.570 0.147 0.000 2.468 77 I HA 0.131 4.313 4.170 0.020 0.000 0.285 77 I C 0.276 176.400 176.117 0.011 0.000 1.039 77 I CA -0.604 60.728 61.300 0.054 0.000 1.074 77 I CB 2.039 40.036 38.000 -0.006 0.000 1.228 77 I HN 0.345 nan 8.210 nan 0.000 0.436 78 S N 3.844 119.532 115.700 -0.019 0.000 2.573 78 S HA 0.156 4.638 4.470 0.020 0.000 0.297 78 S C 1.236 175.778 174.600 -0.097 0.000 1.280 78 S CA 1.069 59.231 58.200 -0.062 0.000 1.061 78 S CB 0.620 63.755 63.200 -0.107 0.000 0.812 78 S HN 1.140 nan 8.310 nan 0.000 0.500 79 G N 2.153 110.887 108.800 -0.109 0.000 2.184 79 G HA2 -0.254 3.718 3.960 0.020 0.000 0.264 79 G HA3 -0.254 3.718 3.960 0.020 0.000 0.264 79 G C 0.031 174.892 174.900 -0.064 0.000 0.975 79 G CA 0.150 45.180 45.100 -0.118 0.000 0.642 79 G HN 0.684 nan 8.290 nan 0.000 0.536 80 Q N 1.076 120.842 119.800 -0.056 0.000 2.373 80 Q HA 0.462 4.814 4.340 0.020 0.000 0.255 80 Q C 0.977 176.973 176.000 -0.006 0.000 0.980 80 Q CA 0.813 56.570 55.803 -0.077 0.000 0.882 80 Q CB 0.942 29.624 28.738 -0.094 0.000 1.249 80 Q HN 0.591 nan 8.270 nan 0.000 0.438 81 T N -2.596 111.949 114.554 -0.016 0.000 2.910 81 T HA 0.191 4.553 4.350 0.020 0.000 0.279 81 T C 1.350 176.080 174.700 0.051 0.000 0.989 81 T CA -0.129 62.002 62.100 0.053 0.000 0.968 81 T CB 1.055 69.976 68.868 0.088 0.000 1.135 81 T HN 0.712 nan 8.240 nan 0.000 0.562 82 T N -1.215 113.392 114.554 0.088 0.000 2.929 82 T HA -0.084 4.278 4.350 0.020 0.000 0.271 82 T C 2.041 176.786 174.700 0.076 0.000 1.085 82 T CA 1.416 63.565 62.100 0.082 0.000 1.125 82 T CB -0.915 68.005 68.868 0.088 0.000 0.874 82 T HN 0.470 nan 8.240 nan 0.000 0.494 83 S N 1.450 117.220 115.700 0.117 0.000 2.345 83 S HA 0.026 4.508 4.470 0.020 0.000 0.220 83 S C 1.010 175.741 174.600 0.217 0.000 1.031 83 S CA 0.768 59.099 58.200 0.219 0.000 0.996 83 S CB -0.241 63.170 63.200 0.351 0.000 0.882 83 S HN 0.682 nan 8.310 nan 0.000 0.445 87 V N 0.828 120.834 119.914 0.153 0.000 2.379 87 V HA -0.087 4.045 4.120 0.020 0.000 0.245 87 V C 2.529 178.694 176.094 0.117 0.000 1.044 87 V CA 2.226 64.649 62.300 0.205 0.000 1.036 87 V CB -0.570 31.462 31.823 0.347 0.000 0.664 87 V HN 0.448 nan 8.190 nan 0.000 0.453 88 R N -1.018 119.421 120.500 -0.101 0.000 2.235 88 R HA -0.098 4.254 4.340 0.020 0.000 0.213 88 R C 2.103 178.449 176.300 0.077 0.000 1.059 88 R CA 0.839 56.801 56.100 -0.229 0.000 0.997 88 R CB -0.302 29.821 30.300 -0.295 0.000 0.884 88 R HN 0.434 nan 8.270 nan 0.000 0.462 89 F N 1.443 121.395 119.950 0.004 0.000 2.115 89 F HA -0.286 4.252 4.527 0.019 0.000 0.300 89 F C 2.470 178.300 175.800 0.049 0.000 1.092 89 F CA 2.120 60.132 58.000 0.020 0.000 1.245 89 F CB -0.144 38.866 39.000 0.018 0.000 0.995 89 F HN -0.020 nan 8.300 nan 0.000 0.481 90 R N -0.278 120.360 120.500 0.230 0.000 2.073 90 R HA -0.171 4.180 4.340 0.020 0.000 0.234 90 R C 2.293 178.640 176.300 0.078 0.000 1.134 90 R CA 1.697 57.885 56.100 0.146 0.000 0.952 90 R CB -0.249 30.162 30.300 0.184 0.000 0.850 90 R HN 0.265 nan 8.270 nan 0.000 0.433 91 Q N 0.075 119.971 119.800 0.161 0.000 2.096 91 Q HA -0.090 4.262 4.340 0.020 0.000 0.197 91 Q C 1.132 177.153 176.000 0.035 0.000 0.964 91 Q CA 1.298 57.182 55.803 0.135 0.000 0.838 91 Q CB 0.096 29.014 28.738 0.301 0.000 0.906 91 Q HN 0.405 nan 8.270 nan 0.000 0.444 92 D N -0.618 119.775 120.400 -0.013 0.000 2.350 92 D HA 0.037 4.689 4.640 0.020 0.000 0.213 92 D C 1.382 177.546 176.300 -0.226 0.000 1.031 92 D CA 0.222 54.159 54.000 -0.105 0.000 0.861 92 D CB 0.867 41.617 40.800 -0.083 0.000 0.926 92 D HN -0.000 nan 8.370 nan 0.000 0.520 93 V N -0.482 119.236 119.914 -0.326 0.000 3.658 93 V HA 0.093 4.225 4.120 0.020 0.000 0.197 93 V C 2.178 178.076 176.094 -0.325 0.000 1.295 93 V CA -0.201 61.815 62.300 -0.473 0.000 1.298 93 V CB -0.117 31.064 31.823 -1.071 0.000 1.347 93 V HN -0.055 nan 8.190 nan 0.000 0.548 94 I N 1.694 122.082 120.570 -0.303 0.000 2.118 94 I HA -0.264 3.918 4.170 0.020 0.000 0.241 94 I C 2.125 178.201 176.117 -0.068 0.000 1.070 94 I CA 1.914 63.141 61.300 -0.122 0.000 1.327 94 I CB -0.472 37.517 38.000 -0.019 0.000 1.034 94 I HN 0.377 nan 8.210 nan 0.000 0.405 95 N N 0.684 119.353 118.700 -0.052 0.000 2.520 95 N HA -0.053 4.699 4.740 0.020 0.000 0.185 95 N C 1.593 177.081 175.510 -0.036 0.000 1.068 95 N CA 0.918 53.952 53.050 -0.027 0.000 0.911 95 N CB -0.170 38.313 38.487 -0.007 0.000 0.961 95 N HN 0.401 nan 8.380 nan 0.000 0.446 96 L N 0.282 121.467 121.223 -0.063 0.000 2.591 96 L HA 0.137 4.489 4.340 0.020 0.000 0.228 96 L C 0.123 176.967 176.870 -0.043 0.000 1.133 96 L CA 0.013 54.819 54.840 -0.058 0.000 0.880 96 L CB -0.205 41.803 42.059 -0.085 0.000 1.033 96 L HN 0.004 nan 8.230 nan 0.000 0.450 97 K N 0.115 120.492 120.400 -0.039 0.000 3.490 97 K HA -0.170 4.162 4.320 0.020 0.000 0.273 97 K C -2.300 174.293 176.600 -0.012 0.000 0.916 97 K CA -0.192 56.087 56.287 -0.014 0.000 0.718 97 K CB -1.322 31.182 32.500 0.007 0.000 1.477 97 K HN 0.273 nan 8.250 nan 0.000 0.452 98 P HA 0.040 nan 4.420 nan 0.000 0.276 98 P C 0.137 177.437 177.300 0.001 0.000 1.261 98 P CA -0.359 62.731 63.100 -0.017 0.000 0.800 98 P CB 0.853 32.527 31.700 -0.044 0.000 1.066 99 K N -0.006 120.403 120.400 0.015 0.000 2.103 99 K HA 0.136 4.468 4.320 0.020 0.000 0.204 99 K C 0.931 177.536 176.600 0.008 0.000 1.052 99 K CA 1.203 57.504 56.287 0.023 0.000 0.945 99 K CB -0.059 32.463 32.500 0.037 0.000 0.722 99 K HN 0.569 nan 8.250 nan 0.000 0.443 100 A N 0.300 123.110 122.820 -0.017 0.000 2.594 100 A HA 0.564 4.896 4.320 0.020 0.000 0.291 100 A C -1.681 175.843 177.584 -0.101 0.000 1.105 100 A CA -0.671 51.333 52.037 -0.055 0.000 0.694 100 A CB 2.111 21.072 19.000 -0.065 0.000 1.291 100 A HN -0.078 nan 8.150 nan 0.000 0.410 101 V N 1.145 120.980 119.914 -0.132 0.000 2.588 101 V HA 0.632 4.764 4.120 0.020 0.000 0.304 101 V C -1.181 174.767 176.094 -0.243 0.000 1.042 101 V CA -0.468 61.731 62.300 -0.168 0.000 0.877 101 V CB 1.758 33.512 31.823 -0.114 0.000 0.996 101 V HN 0.838 nan 8.190 nan 0.000 0.425 102 V N 8.426 128.120 119.914 -0.366 0.000 2.350 102 V HA 0.492 4.623 4.120 0.020 0.000 0.276 102 V C 0.013 175.970 176.094 -0.228 0.000 1.028 102 V CA -0.243 61.781 62.300 -0.460 0.000 0.860 102 V CB 1.230 32.409 31.823 -1.073 0.000 0.990 102 V HN 0.698 nan 8.190 nan 0.000 0.453 103 I N 6.321 126.826 120.570 -0.108 0.000 2.339 103 I HA 0.429 4.611 4.170 0.020 0.000 0.290 103 I C -0.696 175.536 176.117 0.191 0.000 0.994 103 I CA -0.583 60.756 61.300 0.064 0.000 1.191 103 I CB 1.698 39.733 38.000 0.058 0.000 1.343 103 I HN 0.395 nan 8.210 nan 0.000 0.458 104 L N 7.716 129.083 121.223 0.241 0.000 2.388 104 L HA 0.869 5.220 4.340 0.020 0.000 0.267 104 L C -0.683 176.346 176.870 0.266 0.000 0.995 104 L CA -0.014 55.001 54.840 0.293 0.000 0.864 104 L CB 0.920 43.209 42.059 0.383 0.000 1.216 104 L HN 0.706 nan 8.230 nan 0.000 0.430 105 A N 2.537 125.508 122.820 0.251 0.000 2.606 105 A HA 0.839 5.171 4.320 0.020 0.000 0.293 105 A C 0.437 178.142 177.584 0.202 0.000 1.082 105 A CA 0.142 52.308 52.037 0.214 0.000 0.685 105 A CB 1.401 20.520 19.000 0.198 0.000 1.284 105 A HN 1.535 nan 8.150 nan 0.000 0.408 106 G N -0.339 108.569 108.800 0.180 0.000 2.545 106 G HA2 -0.083 3.889 3.960 0.020 0.000 0.195 106 G HA3 -0.083 3.889 3.960 0.020 0.000 0.195 106 G C 0.992 175.999 174.900 0.177 0.000 1.009 106 G CA 0.704 45.909 45.100 0.175 0.000 0.703 106 G HN 1.399 nan 8.290 nan 0.000 0.479 107 I N 2.349 123.033 120.570 0.191 0.000 2.286 107 I HA 0.029 4.211 4.170 0.020 0.000 0.248 107 I C 2.052 178.257 176.117 0.146 0.000 1.115 107 I CA 2.103 63.532 61.300 0.216 0.000 1.392 107 I CB -0.207 37.944 38.000 0.253 0.000 1.065 107 I HN 0.282 nan 8.210 nan 0.000 0.418 108 N N 0.529 119.318 118.700 0.148 0.000 2.396 108 N HA -0.124 4.628 4.740 0.020 0.000 0.180 108 N C 1.288 176.858 175.510 0.100 0.000 1.028 108 N CA 1.251 54.375 53.050 0.123 0.000 0.893 108 N CB -0.305 38.263 38.487 0.135 0.000 0.967 108 N HN 0.469 nan 8.380 nan 0.000 0.440 109 D N 0.800 121.279 120.400 0.132 0.000 2.144 109 D HA 0.012 4.664 4.640 0.020 0.000 0.200 109 D C 1.925 178.350 176.300 0.208 0.000 0.978 109 D CA 0.564 54.667 54.000 0.172 0.000 0.833 109 D CB -0.019 40.883 40.800 0.169 0.000 0.961 109 D HN 0.232 nan 8.370 nan 0.000 0.470 110 I N 0.725 121.382 120.570 0.145 0.000 2.394 110 I HA -0.181 4.001 4.170 0.020 0.000 0.251 110 I C 2.119 178.196 176.117 -0.066 0.000 1.136 110 I CA 0.742 62.114 61.300 0.120 0.000 1.425 110 I CB -0.147 37.980 38.000 0.211 0.000 1.079 110 I HN -0.012 nan 8.210 nan 0.000 0.425 111 A N -1.057 121.598 122.820 -0.275 0.000 2.238 111 A HA -0.089 4.243 4.320 0.020 0.000 0.208 111 A C 0.618 178.071 177.584 -0.218 0.000 1.177 111 A CA 0.295 51.955 52.037 -0.629 0.000 0.804 111 A CB -0.544 17.732 19.000 -1.207 0.000 0.823 111 A HN 0.581 nan 8.150 nan 0.000 0.482 112 H N -1.036 118.016 119.070 -0.029 0.000 2.770 112 H HA -0.140 4.428 4.556 0.020 0.000 0.309 112 H C 0.845 176.205 175.328 0.053 0.000 1.206 112 H CA 0.705 56.771 56.048 0.029 0.000 1.147 112 H CB -2.249 27.531 29.762 0.031 0.000 1.422 112 H HN 0.552 nan 8.280 nan 0.000 0.420 113 N N 0.376 119.180 118.700 0.173 0.000 2.223 113 N HA -0.104 4.648 4.740 0.020 0.000 0.185 113 N C 1.418 177.012 175.510 0.139 0.000 1.016 113 N CA 1.437 54.580 53.050 0.154 0.000 0.863 113 N CB 0.025 38.590 38.487 0.131 0.000 0.983 113 N HN 0.470 nan 8.380 nan 0.000 0.429 114 N N 0.064 118.856 118.700 0.152 0.000 2.321 114 N HA 0.266 5.017 4.740 0.020 0.000 0.242 114 N C -0.173 175.422 175.510 0.142 0.000 1.141 114 N CA 0.281 53.441 53.050 0.185 0.000 0.864 114 N CB 0.049 38.686 38.487 0.249 0.000 1.100 114 N HN 0.256 nan 8.380 nan 0.000 0.510 115 G N -0.831 108.034 108.800 0.109 0.000 2.685 115 G HA2 -0.215 3.757 3.960 0.020 0.000 0.387 115 G HA3 -0.215 3.757 3.960 0.020 0.000 0.387 115 G C -0.813 174.019 174.900 -0.114 0.000 1.324 115 G CA -0.497 44.622 45.100 0.031 0.000 0.878 115 G HN 0.140 nan 8.290 nan 0.000 0.527 116 V N 0.662 120.410 119.914 -0.278 0.000 2.599 116 V HA 0.443 4.575 4.120 0.020 0.000 0.300 116 V C 1.039 176.949 176.094 -0.307 0.000 1.034 116 V CA 1.132 63.067 62.300 -0.608 0.000 1.115 116 V CB 0.908 32.517 31.823 -0.356 0.000 0.934 116 V HN 0.956 nan 8.190 nan 0.000 0.485 117 I N 3.687 124.092 120.570 -0.275 0.000 2.680 117 I HA 0.675 4.857 4.170 0.020 0.000 0.291 117 I C 0.134 176.278 176.117 0.045 0.000 1.244 117 I CA -0.607 60.669 61.300 -0.040 0.000 1.042 117 I CB 1.611 39.635 38.000 0.040 0.000 1.277 117 I HN 0.709 nan 8.210 nan 0.000 0.423 118 A N 5.710 128.564 122.820 0.056 0.000 2.462 118 A HA 0.215 4.547 4.320 0.020 0.000 0.243 118 A C 0.703 178.380 177.584 0.154 0.000 1.076 118 A CA -0.203 51.894 52.037 0.100 0.000 0.773 118 A CB 0.604 19.646 19.000 0.070 0.000 1.010 118 A HN 0.888 nan 8.150 nan 0.000 0.493 119 L N 1.372 122.725 121.223 0.216 0.000 2.127 119 L HA -0.176 4.176 4.340 0.020 0.000 0.211 119 L C 2.515 179.620 176.870 0.392 0.000 1.089 119 L CA 2.493 57.523 54.840 0.317 0.000 0.757 119 L CB -0.508 41.754 42.059 0.339 0.000 0.899 119 L HN 0.859 nan 8.230 nan 0.000 0.434 120 E N -1.206 119.135 120.200 0.234 0.000 2.153 120 E HA -0.214 4.148 4.350 0.020 0.000 0.194 120 E C 1.520 178.155 176.600 0.057 0.000 0.988 120 E CA 1.242 57.630 56.400 -0.019 0.000 0.811 120 E CB -0.732 28.884 29.700 -0.140 0.000 0.746 120 E HN 0.568 nan 8.360 nan 0.000 0.466 121 N N 0.881 119.624 118.700 0.073 0.000 2.354 121 N HA -0.035 4.717 4.740 0.020 0.000 0.179 121 N C 2.035 177.583 175.510 0.064 0.000 1.021 121 N CA 0.635 53.710 53.050 0.042 0.000 0.887 121 N CB -0.019 38.488 38.487 0.034 0.000 0.974 121 N HN 0.046 nan 8.380 nan 0.000 0.437 122 V N 1.053 121.046 119.914 0.132 0.000 2.307 122 V HA -0.190 3.942 4.120 0.020 0.000 0.245 122 V C 2.026 178.206 176.094 0.142 0.000 1.045 122 V CA 1.239 63.629 62.300 0.149 0.000 1.024 122 V CB -0.698 31.245 31.823 0.200 0.000 0.651 122 V HN 0.140 nan 8.190 nan 0.000 0.449 123 F N 2.281 122.255 119.950 0.041 0.000 2.126 123 F HA -0.061 4.478 4.527 0.019 0.000 0.299 123 F C 2.171 177.887 175.800 -0.141 0.000 1.096 123 F CA 1.558 59.535 58.000 -0.038 0.000 1.255 123 F CB -0.966 38.009 39.000 -0.042 0.000 0.997 123 F HN 0.132 nan 8.300 nan 0.000 0.479 124 G N 0.274 108.928 108.800 -0.243 0.000 2.440 124 G HA2 -0.328 3.644 3.960 0.020 0.000 0.218 124 G HA3 -0.328 3.644 3.960 0.020 0.000 0.218 124 G C 1.598 176.326 174.900 -0.286 0.000 1.154 124 G CA 0.989 45.894 45.100 -0.325 0.000 0.767 124 G HN 0.352 nan 8.290 nan 0.000 0.552 125 N N 0.446 119.049 118.700 -0.163 0.000 2.120 125 N HA -0.024 4.728 4.740 0.020 0.000 0.188 125 N C 2.300 177.711 175.510 -0.165 0.000 1.024 125 N CA 0.681 53.660 53.050 -0.118 0.000 0.852 125 N CB -0.339 38.133 38.487 -0.026 0.000 1.003 125 N HN 0.316 nan 8.380 nan 0.000 0.424 126 L N 0.147 121.261 121.223 -0.180 0.000 2.093 126 L HA -0.091 4.261 4.340 0.020 0.000 0.208 126 L C 2.193 178.936 176.870 -0.212 0.000 1.085 126 L CA 0.617 55.394 54.840 -0.106 0.000 0.755 126 L CB -0.403 41.597 42.059 -0.098 0.000 0.904 126 L HN -0.040 nan 8.230 nan 0.000 0.435 127 V N -1.127 118.435 119.914 -0.586 0.000 2.343 127 V HA -0.191 3.941 4.120 0.020 0.000 0.247 127 V C 1.663 177.566 176.094 -0.319 0.000 1.051 127 V CA 0.980 62.874 62.300 -0.677 0.000 1.036 127 V CB -0.401 30.860 31.823 -0.936 0.000 0.654 127 V HN 0.288 nan 8.190 nan 0.000 0.451 131 E N 0.615 120.813 120.200 -0.004 0.000 2.106 131 E HA -0.036 4.326 4.350 0.020 0.000 0.192 131 E C 1.726 178.321 176.600 -0.009 0.000 0.984 131 E CA 1.258 57.664 56.400 0.012 0.000 0.806 131 E CB -0.129 29.569 29.700 -0.004 0.000 0.750 131 E HN 0.647 nan 8.360 nan 0.000 0.458 132 L N 0.536 121.732 121.223 -0.045 0.000 2.056 132 L HA -0.154 4.198 4.340 0.020 0.000 0.207 132 L C 2.577 179.512 176.870 0.108 0.000 1.078 132 L CA 0.926 55.779 54.840 0.021 0.000 0.749 132 L CB -0.405 41.667 42.059 0.022 0.000 0.901 132 L HN 0.137 nan 8.230 nan 0.000 0.433 133 A N -0.022 122.897 122.820 0.166 0.000 1.877 133 A HA -0.249 4.083 4.320 0.020 0.000 0.216 133 A C 2.394 180.009 177.584 0.052 0.000 1.186 133 A CA 1.873 54.022 52.037 0.187 0.000 0.620 133 A CB -0.431 18.699 19.000 0.217 0.000 0.822 133 A HN 0.294 nan 8.150 nan 0.000 0.443 134 K N -0.331 120.089 120.400 0.034 0.000 2.057 134 K HA -0.081 4.251 4.320 0.020 0.000 0.207 134 K C 2.067 178.637 176.600 -0.050 0.000 1.049 134 K CA 1.160 57.456 56.287 0.016 0.000 0.931 134 K CB -0.304 32.219 32.500 0.039 0.000 0.714 134 K HN 0.371 nan 8.250 nan 0.000 0.440 135 A N 1.137 123.917 122.820 -0.066 0.000 2.070 135 A HA -0.098 4.234 4.320 0.020 0.000 0.220 135 A C 1.334 178.713 177.584 -0.343 0.000 1.159 135 A CA 1.287 53.245 52.037 -0.132 0.000 0.656 135 A CB -0.214 18.749 19.000 -0.061 0.000 0.800 135 A HN 0.379 nan 8.150 nan 0.000 0.453 136 N N -0.743 117.775 118.700 -0.302 0.000 2.238 136 N HA 0.119 4.871 4.740 0.020 0.000 0.222 136 N C -0.868 174.430 175.510 -0.354 0.000 1.133 136 N CA 0.277 53.109 53.050 -0.362 0.000 0.854 136 N CB 0.032 38.459 38.487 -0.101 0.000 1.041 136 N HN 0.677 nan 8.380 nan 0.000 0.510 137 H N -0.644 118.446 119.070 0.032 0.000 2.839 137 H HA -0.127 4.441 4.556 0.019 0.000 0.298 137 H C -0.499 174.839 175.328 0.018 0.000 1.224 137 H CA 0.428 56.489 56.048 0.023 0.000 1.144 137 H CB -2.186 27.586 29.762 0.017 0.000 1.372 137 H HN 0.289 nan 8.280 nan 0.000 0.408 138 I N 0.874 121.480 120.570 0.060 0.000 2.354 138 I HA 0.181 4.363 4.170 0.020 0.000 0.292 138 I C 0.492 176.626 176.117 0.029 0.000 0.989 138 I CA -0.630 60.692 61.300 0.038 0.000 1.188 138 I CB 1.424 39.431 38.000 0.013 0.000 1.342 138 I HN 0.112 nan 8.210 nan 0.000 0.457 139 K N 4.946 125.355 120.400 0.014 0.000 2.322 139 K HA 0.358 4.690 4.320 0.020 0.000 0.283 139 K C -0.783 175.790 176.600 -0.044 0.000 1.042 139 K CA -0.391 55.895 56.287 -0.002 0.000 0.958 139 K CB 1.269 33.770 32.500 0.002 0.000 0.984 139 K HN 0.316 nan 8.250 nan 0.000 0.473 140 V N 5.507 125.383 119.914 -0.064 0.000 2.407 140 V HA 0.282 4.414 4.120 0.020 0.000 0.278 140 V C 0.094 176.082 176.094 -0.176 0.000 1.037 140 V CA -0.612 61.582 62.300 -0.177 0.000 0.900 140 V CB 0.980 32.630 31.823 -0.288 0.000 0.983 140 V HN 0.599 nan 8.190 nan 0.000 0.459 141 I N 5.546 125.982 120.570 -0.223 0.000 2.359 141 I HA 0.377 4.559 4.170 0.020 0.000 0.284 141 I C -0.688 175.332 176.117 -0.161 0.000 1.018 141 I CA -0.155 61.055 61.300 -0.150 0.000 1.173 141 I CB 0.896 38.795 38.000 -0.168 0.000 1.326 141 I HN 0.384 nan 8.210 nan 0.000 0.462 142 F N 4.910 124.881 119.950 0.036 0.000 2.396 142 F HA 0.347 4.885 4.527 0.018 0.000 0.343 142 F C 0.431 176.179 175.800 -0.087 0.000 1.104 142 F CA -0.409 57.630 58.000 0.065 0.000 1.161 142 F CB 0.987 40.126 39.000 0.231 0.000 1.146 142 F HN 0.348 nan 8.300 nan 0.000 0.522 143 C N 2.240 121.621 119.300 0.134 0.000 2.376 143 C HA 0.522 4.994 4.460 0.020 0.000 0.335 143 C C 0.016 174.965 174.990 -0.068 0.000 1.229 143 C CA -1.255 57.665 59.018 -0.164 0.000 1.867 143 C CB 0.780 28.484 27.740 -0.060 0.000 2.319 143 C HN 0.879 nan 8.230 nan 0.000 0.515 144 S N 2.018 117.537 115.700 -0.302 0.000 2.549 144 S HA 0.264 4.746 4.470 0.020 0.000 0.286 144 S C -0.192 174.520 174.600 0.186 0.000 1.314 144 S CA -0.457 57.746 58.200 0.006 0.000 1.062 144 S CB 0.141 63.344 63.200 0.005 0.000 0.865 144 S HN 0.561 nan 8.310 nan 0.000 0.498 145 V N 4.180 124.220 119.914 0.211 0.000 2.673 145 V HA 0.038 4.170 4.120 0.020 0.000 0.303 145 V C 0.709 176.967 176.094 0.275 0.000 1.046 145 V CA -0.410 62.026 62.300 0.226 0.000 1.126 145 V CB -0.171 31.765 31.823 0.187 0.000 0.934 145 V HN 0.756 nan 8.190 nan 0.000 0.487 146 L N 8.052 129.403 121.223 0.212 0.000 2.483 146 L HA 0.253 4.605 4.340 0.020 0.000 0.275 146 L C -1.959 174.982 176.870 0.117 0.000 1.220 146 L CA -0.815 54.101 54.840 0.127 0.000 0.833 146 L CB -0.193 41.858 42.059 -0.013 0.000 1.102 146 L HN 0.482 nan 8.230 nan 0.000 0.490 147 P HA 0.283 nan 4.420 nan 0.000 0.268 147 P C -1.480 175.787 177.300 -0.056 0.000 1.205 147 P CA -0.190 62.824 63.100 -0.144 0.000 0.771 147 P CB 0.727 32.174 31.700 -0.421 0.000 0.858 148 A N 2.465 125.269 122.820 -0.027 0.000 2.456 148 A HA 0.316 4.648 4.320 0.020 0.000 0.288 148 A C -0.675 176.831 177.584 -0.129 0.000 1.042 148 A CA -0.349 51.633 52.037 -0.092 0.000 0.738 148 A CB 0.386 19.316 19.000 -0.118 0.000 1.266 148 A HN 0.537 nan 8.150 nan 0.000 0.407 149 Y N 1.616 121.775 120.300 -0.235 0.000 2.436 149 Y HA 0.356 4.918 4.550 0.020 0.000 0.288 149 Y C 0.298 176.005 175.900 -0.322 0.000 1.112 149 Y CA 1.561 59.525 58.100 -0.228 0.000 1.220 149 Y CB 0.524 38.891 38.460 -0.154 0.000 1.073 149 Y HN 0.729 nan 8.280 nan 0.000 0.552 150 D N -1.761 118.404 120.400 -0.392 0.000 2.663 150 D HA 0.218 4.870 4.640 0.020 0.000 0.233 150 D C -2.097 173.904 176.300 -0.498 0.000 1.240 150 D CA -0.508 53.180 54.000 -0.520 0.000 0.774 150 D CB 0.734 41.367 40.800 -0.278 0.000 1.443 150 D HN -0.202 nan 8.370 nan 0.000 0.441 151 F N 2.842 122.584 119.950 -0.347 0.000 2.334 151 F HA 0.363 4.902 4.527 0.020 0.000 0.367 151 F C -1.494 174.009 175.800 -0.496 0.000 1.115 151 F CA -2.134 55.486 58.000 -0.634 0.000 1.116 151 F CB 1.477 39.795 39.000 -1.136 0.000 1.230 151 F HN 0.221 nan 8.300 nan 0.000 0.484 152 P HA -0.175 nan 4.420 nan 0.000 0.218 152 P C 1.463 178.843 177.300 0.133 0.000 1.148 152 P CA 1.515 64.671 63.100 0.094 0.000 0.822 152 P CB -0.019 31.823 31.700 0.237 0.000 0.784 153 W N -1.030 120.342 121.300 0.121 0.000 2.678 153 W HA 0.220 4.891 4.660 0.019 0.000 0.256 153 W C 0.568 177.129 176.519 0.070 0.000 1.280 153 W CA 0.130 57.522 57.345 0.077 0.000 1.345 153 W CB -1.089 28.404 29.460 0.055 0.000 1.118 153 W HN -0.088 nan 8.180 nan 0.000 0.629 154 R N 1.795 122.179 120.500 -0.193 0.000 2.687 154 R HA 0.303 4.655 4.340 0.020 0.000 0.264 154 R C -2.620 173.620 176.300 -0.100 0.000 1.715 154 R CA -1.521 54.492 56.100 -0.145 0.000 1.633 154 R CB 0.336 30.462 30.300 -0.290 0.000 1.353 154 R HN -0.308 nan 8.270 nan 0.000 0.653 155 P HA 0.240 nan 4.420 nan 0.000 0.270 155 P C 0.208 177.460 177.300 -0.080 0.000 1.223 155 P CA 0.662 63.718 63.100 -0.073 0.000 0.785 155 P CB 0.819 32.496 31.700 -0.038 0.000 0.923 159 P HA -0.067 nan 4.420 nan 0.000 0.225 159 P C 1.231 178.418 177.300 -0.187 0.000 1.156 159 P CA 0.985 63.902 63.100 -0.305 0.000 0.787 159 P CB 0.337 31.672 31.700 -0.608 0.000 0.802 160 A N 1.633 124.339 122.820 -0.189 0.000 1.869 160 A HA -0.243 4.089 4.320 0.020 0.000 0.218 160 A C 1.986 179.547 177.584 -0.038 0.000 1.203 160 A CA 2.452 54.454 52.037 -0.058 0.000 0.638 160 A CB -1.398 17.605 19.000 0.005 0.000 0.831 160 A HN 0.109 nan 8.150 nan 0.000 0.450 161 D N -0.868 119.489 120.400 -0.072 0.000 2.277 161 D HA -0.029 4.623 4.640 0.020 0.000 0.208 161 D C 1.923 178.151 176.300 -0.121 0.000 0.962 161 D CA 1.060 55.007 54.000 -0.088 0.000 0.865 161 D CB -0.197 40.552 40.800 -0.085 0.000 0.939 161 D HN 0.554 nan 8.370 nan 0.000 0.510 162 K N 0.309 120.648 120.400 -0.102 0.000 2.057 162 K HA -0.037 4.295 4.320 0.020 0.000 0.206 162 K C 2.140 178.680 176.600 -0.099 0.000 1.050 162 K CA 0.479 56.708 56.287 -0.096 0.000 0.935 162 K CB -0.009 32.469 32.500 -0.037 0.000 0.715 162 K HN -0.054 nan 8.250 nan 0.000 0.439 163 V N 1.776 121.660 119.914 -0.051 0.000 2.287 163 V HA -0.260 3.871 4.120 0.020 0.000 0.248 163 V C 2.157 178.168 176.094 -0.137 0.000 1.053 163 V CA 1.710 63.998 62.300 -0.021 0.000 1.027 163 V CB -0.378 31.489 31.823 0.073 0.000 0.646 163 V HN 0.262 nan 8.190 nan 0.000 0.447 164 I N -0.370 120.087 120.570 -0.189 0.000 2.226 164 I HA -0.277 3.905 4.170 0.020 0.000 0.245 164 I C 2.631 178.551 176.117 -0.329 0.000 1.100 164 I CA 1.653 62.782 61.300 -0.284 0.000 1.374 164 I CB -0.311 37.563 38.000 -0.210 0.000 1.057 164 I HN 0.338 nan 8.210 nan 0.000 0.413 165 Q N 0.989 120.561 119.800 -0.381 0.000 2.050 165 Q HA -0.227 4.125 4.340 0.020 0.000 0.202 165 Q C 2.075 177.546 176.000 -0.881 0.000 0.980 165 Q CA 1.816 57.223 55.803 -0.660 0.000 0.840 165 Q CB -0.494 27.837 28.738 -0.678 0.000 0.898 165 Q HN 0.398 nan 8.270 nan 0.000 0.424 166 L N 0.727 121.637 121.223 -0.523 0.000 2.042 166 L HA -0.157 4.195 4.340 0.020 0.000 0.210 166 L C 1.552 178.337 176.870 -0.141 0.000 1.076 166 L CA 1.972 56.672 54.840 -0.234 0.000 0.749 166 L CB -0.935 41.127 42.059 0.006 0.000 0.893 166 L HN 0.257 nan 8.230 nan 0.000 0.432 167 N N -0.126 118.486 118.700 -0.147 0.000 2.223 167 N HA -0.203 4.548 4.740 0.020 0.000 0.185 167 N C 1.817 177.230 175.510 -0.161 0.000 1.016 167 N CA 1.146 54.164 53.050 -0.054 0.000 0.863 167 N CB -0.238 38.216 38.487 -0.055 0.000 0.983 167 N HN 0.443 nan 8.380 nan 0.000 0.429 168 K N -0.340 119.886 120.400 -0.290 0.000 2.057 168 K HA -0.125 4.207 4.320 0.020 0.000 0.207 168 K C 1.631 178.111 176.600 -0.199 0.000 1.049 168 K CA 0.986 57.097 56.287 -0.293 0.000 0.931 168 K CB -0.054 32.221 32.500 -0.376 0.000 0.714 168 K HN 0.161 nan 8.250 nan 0.000 0.440 169 W N 1.077 122.179 121.300 -0.329 0.000 2.379 169 W HA -0.073 4.600 4.660 0.021 0.000 0.307 169 W C 1.940 178.245 176.519 -0.357 0.000 1.200 169 W CA 0.494 57.499 57.345 -0.566 0.000 1.297 169 W CB -0.897 27.923 29.460 -1.066 0.000 1.140 169 W HN 0.066 nan 8.180 nan 0.000 0.507 170 I N 0.374 120.976 120.570 0.053 0.000 2.127 170 I HA -0.340 3.842 4.170 0.020 0.000 0.241 170 I C 2.562 178.657 176.117 -0.038 0.000 1.075 170 I CA 1.703 63.043 61.300 0.067 0.000 1.334 170 I CB -0.693 37.343 38.000 0.059 0.000 1.040 170 I HN -0.107 nan 8.210 nan 0.000 0.405 171 K N 1.024 121.214 120.400 -0.350 0.000 2.026 171 K HA -0.233 4.099 4.320 0.020 0.000 0.208 171 K C 2.027 178.479 176.600 -0.246 0.000 1.048 171 K CA 1.760 57.632 56.287 -0.693 0.000 0.929 171 K CB -0.022 31.890 32.500 -0.981 0.000 0.713 171 K HN 0.292 nan 8.250 nan 0.000 0.439 172 E N -0.751 119.379 120.200 -0.116 0.000 2.077 172 E HA -0.222 4.140 4.350 0.020 0.000 0.193 172 E C 1.834 178.470 176.600 0.060 0.000 0.989 172 E CA 1.381 57.766 56.400 -0.024 0.000 0.800 172 E CB -0.174 29.530 29.700 0.006 0.000 0.746 172 E HN 0.355 nan 8.360 nan 0.000 0.452 173 Y N 0.907 121.237 120.300 0.051 0.000 2.145 173 Y HA -0.233 4.329 4.550 0.019 0.000 0.286 173 Y C 2.136 178.104 175.900 0.113 0.000 1.145 173 Y CA 1.558 59.739 58.100 0.134 0.000 1.148 173 Y CB -0.416 38.209 38.460 0.275 0.000 0.981 173 Y HN 0.016 nan 8.280 nan 0.000 0.507 174 A N 0.170 123.087 122.820 0.162 0.000 1.877 174 A HA -0.207 4.125 4.320 0.020 0.000 0.216 174 A C 1.905 179.506 177.584 0.029 0.000 1.186 174 A CA 2.107 54.245 52.037 0.168 0.000 0.620 174 A CB -0.915 18.272 19.000 0.311 0.000 0.822 174 A HN 0.541 nan 8.150 nan 0.000 0.443 175 D N -0.612 119.784 120.400 -0.006 0.000 2.097 175 D HA -0.127 4.525 4.640 0.020 0.000 0.195 175 D C 1.883 178.156 176.300 -0.045 0.000 0.989 175 D CA 1.480 55.468 54.000 -0.020 0.000 0.827 175 D CB -0.260 40.519 40.800 -0.034 0.000 0.966 175 D HN 0.513 nan 8.370 nan 0.000 0.456 176 K N 0.056 120.410 120.400 -0.078 0.000 2.283 176 K HA 0.002 4.334 4.320 0.020 0.000 0.202 176 K C 0.759 177.275 176.600 -0.139 0.000 1.048 176 K CA 0.709 56.940 56.287 -0.094 0.000 0.948 176 K CB 0.238 32.685 32.500 -0.088 0.000 0.742 176 K HN 0.037 nan 8.250 nan 0.000 0.458 177 N N -0.359 118.215 118.700 -0.211 0.000 2.234 177 N HA 0.046 4.798 4.740 0.020 0.000 0.227 177 N C -0.033 175.423 175.510 -0.090 0.000 1.151 177 N CA 0.625 53.550 53.050 -0.208 0.000 0.865 177 N CB 1.494 39.717 38.487 -0.440 0.000 1.066 177 N HN 0.285 nan 8.380 nan 0.000 0.515 178 G N 1.556 110.328 108.800 -0.046 0.000 2.249 178 G HA2 -0.270 3.702 3.960 0.020 0.000 0.273 178 G HA3 -0.270 3.702 3.960 0.020 0.000 0.273 178 G C -0.075 174.840 174.900 0.025 0.000 1.036 178 G CA 0.316 45.414 45.100 -0.003 0.000 0.824 178 G HN 0.265 nan 8.290 nan 0.000 0.504 179 L N -0.016 121.237 121.223 0.051 0.000 2.334 179 L HA 0.529 4.881 4.340 0.020 0.000 0.275 179 L C 0.892 177.844 176.870 0.138 0.000 1.036 179 L CA -0.935 53.967 54.840 0.105 0.000 0.807 179 L CB 1.480 43.655 42.059 0.194 0.000 1.231 179 L HN 0.064 nan 8.230 nan 0.000 0.438 180 T N 0.762 115.386 114.554 0.117 0.000 2.851 180 T HA 0.165 4.527 4.350 0.020 0.000 0.298 180 T C -0.783 174.039 174.700 0.205 0.000 0.977 180 T CA 0.230 62.402 62.100 0.120 0.000 1.126 180 T CB 0.173 69.072 68.868 0.051 0.000 0.916 180 T HN 0.289 nan 8.240 nan 0.000 0.529 181 Y N 3.436 123.778 120.300 0.069 0.000 2.328 181 Y HA 0.509 5.068 4.550 0.016 0.000 0.337 181 Y C -0.801 175.099 175.900 0.000 0.000 0.966 181 Y CA -1.102 57.042 58.100 0.073 0.000 1.136 181 Y CB 0.944 39.450 38.460 0.078 0.000 1.170 181 Y HN 0.360 nan 8.280 nan 0.000 0.470 182 V N 6.376 125.969 119.914 -0.536 0.000 2.334 182 V HA 0.121 4.253 4.120 0.020 0.000 0.267 182 V C -0.397 175.207 176.094 -0.816 0.000 1.040 182 V CA -0.603 61.353 62.300 -0.573 0.000 0.866 182 V CB 0.942 32.402 31.823 -0.605 0.000 1.019 182 V HN 0.689 nan 8.190 nan 0.000 0.468 183 D N 4.171 124.298 120.400 -0.454 0.000 2.563 183 D HA 0.169 4.821 4.640 0.020 0.000 0.222 183 D C 0.642 176.924 176.300 -0.030 0.000 1.145 183 D CA -0.173 53.691 54.000 -0.228 0.000 1.001 183 D CB 0.302 41.138 40.800 0.059 0.000 1.049 183 D HN 0.477 nan 8.370 nan 0.000 0.515 184 Y N 0.884 121.161 120.300 -0.039 0.000 2.200 184 Y HA -0.154 4.405 4.550 0.016 0.000 0.290 184 Y C 2.430 178.339 175.900 0.015 0.000 1.137 184 Y CA 0.909 59.003 58.100 -0.009 0.000 1.163 184 Y CB -0.722 37.728 38.460 -0.017 0.000 0.988 184 Y HN 0.577 nan 8.280 nan 0.000 0.518 185 H N -0.072 119.083 119.070 0.142 0.000 2.289 185 H HA -0.154 4.412 4.556 0.017 0.000 0.296 185 H C 2.079 177.441 175.328 0.057 0.000 1.091 185 H CA 2.083 58.181 56.048 0.084 0.000 1.274 185 H CB -0.086 29.727 29.762 0.085 0.000 1.364 185 H HN 0.258 nan 8.280 nan 0.000 0.490 186 S N 0.617 116.463 115.700 0.244 0.000 2.399 186 S HA 0.028 4.510 4.470 0.020 0.000 0.231 186 S C 1.271 175.911 174.600 0.065 0.000 1.022 186 S CA 0.498 58.792 58.200 0.157 0.000 0.983 186 S CB -0.240 63.045 63.200 0.142 0.000 0.803 186 S HN 0.627 nan 8.310 nan 0.000 0.480 190 D N 0.418 120.746 120.400 -0.121 0.000 2.564 190 D HA 0.061 4.713 4.640 0.020 0.000 0.273 190 D C 0.992 177.242 176.300 -0.083 0.000 1.192 190 D CA -0.353 53.587 54.000 -0.100 0.000 1.080 190 D CB 0.423 41.153 40.800 -0.118 0.000 1.160 190 D HN 0.644 nan 8.370 nan 0.000 0.607 191 E N 0.278 120.428 120.200 -0.085 0.000 2.265 191 E HA -0.260 4.102 4.350 0.020 0.000 0.196 191 E C 1.095 177.651 176.600 -0.074 0.000 0.996 191 E CA 1.003 57.361 56.400 -0.070 0.000 0.832 191 E CB -0.414 29.243 29.700 -0.073 0.000 0.756 191 E HN 0.722 nan 8.360 nan 0.000 0.491 192 R N 0.499 120.928 120.500 -0.118 0.000 2.507 192 R HA 0.216 4.568 4.340 0.020 0.000 0.298 192 R C -0.072 176.225 176.300 -0.004 0.000 0.999 192 R CA -0.180 55.853 56.100 -0.111 0.000 1.082 192 R CB -0.340 29.744 30.300 -0.358 0.000 1.246 192 R HN -0.177 nan 8.270 nan 0.000 0.553 193 N N 0.306 119.000 118.700 -0.011 0.000 2.754 193 N HA -0.138 4.614 4.740 0.020 0.000 0.248 193 N C -0.244 175.271 175.510 0.008 0.000 1.093 193 N CA 1.385 54.452 53.050 0.028 0.000 0.699 193 N CB -1.140 37.414 38.487 0.112 0.000 1.016 193 N HN 0.691 nan 8.380 nan 0.000 0.552 194 G N -0.744 108.028 108.800 -0.046 0.000 3.016 194 G HA2 0.761 4.733 3.960 0.020 0.000 0.270 194 G HA3 0.761 4.733 3.960 0.020 0.000 0.270 194 G C -0.268 174.562 174.900 -0.116 0.000 1.352 194 G CA -0.727 44.346 45.100 -0.046 0.000 1.060 194 G HN 0.100 nan 8.290 nan 0.000 0.538 195 L N 2.037 123.198 121.223 -0.103 0.000 2.289 195 L HA 0.367 4.719 4.340 0.020 0.000 0.285 195 L C -1.767 175.040 176.870 -0.106 0.000 1.049 195 L CA -1.649 53.118 54.840 -0.122 0.000 0.804 195 L CB 2.122 44.106 42.059 -0.124 0.000 1.195 195 L HN 0.330 nan 8.230 nan 0.000 0.428 196 P HA 0.100 nan 4.420 nan 0.000 0.274 196 P C 0.206 177.458 177.300 -0.079 0.000 1.237 196 P CA -0.420 62.624 63.100 -0.094 0.000 0.793 196 P CB 1.086 32.732 31.700 -0.090 0.000 0.977 197 A N 2.668 125.450 122.820 -0.064 0.000 1.948 197 A HA -0.245 4.087 4.320 0.020 0.000 0.220 197 A C 1.844 179.398 177.584 -0.050 0.000 1.177 197 A CA 2.051 54.059 52.037 -0.048 0.000 0.636 197 A CB -1.400 17.576 19.000 -0.039 0.000 0.815 197 A HN 0.766 nan 8.150 nan 0.000 0.449 198 N N 0.239 118.905 118.700 -0.057 0.000 2.396 198 N HA -0.071 4.681 4.740 0.020 0.000 0.180 198 N C 1.349 176.813 175.510 -0.076 0.000 1.028 198 N CA 1.379 54.395 53.050 -0.057 0.000 0.893 198 N CB -0.414 38.041 38.487 -0.053 0.000 0.967 198 N HN 0.531 nan 8.380 nan 0.000 0.440 199 L N -0.936 120.229 121.223 -0.096 0.000 2.554 199 L HA 0.248 4.600 4.340 0.020 0.000 0.225 199 L C 0.563 177.342 176.870 -0.152 0.000 1.104 199 L CA -0.056 54.702 54.840 -0.137 0.000 0.866 199 L CB 0.188 42.154 42.059 -0.155 0.000 1.047 199 L HN 0.069 nan 8.230 nan 0.000 0.468 200 S N -1.029 114.610 115.700 -0.101 0.000 2.548 200 S HA 0.279 4.761 4.470 0.020 0.000 0.278 200 S C 0.249 174.835 174.600 -0.023 0.000 1.150 200 S CA -0.679 57.477 58.200 -0.074 0.000 0.907 200 S CB 1.727 64.879 63.200 -0.080 0.000 1.108 200 S HN 0.013 nan 8.310 nan 0.000 0.459 201 K N 1.167 121.573 120.400 0.011 0.000 2.137 201 K HA 0.000 4.332 4.320 0.020 0.000 0.202 201 K C 0.628 177.266 176.600 0.063 0.000 1.052 201 K CA 1.376 57.682 56.287 0.032 0.000 0.961 201 K CB 0.003 32.526 32.500 0.038 0.000 0.741 201 K HN 0.756 nan 8.250 nan 0.000 0.452 202 D N -1.338 119.128 120.400 0.110 0.000 2.398 202 D HA 0.052 4.704 4.640 0.020 0.000 0.210 202 D C 0.991 177.374 176.300 0.139 0.000 1.094 202 D CA 0.545 54.644 54.000 0.164 0.000 0.839 202 D CB 0.460 41.433 40.800 0.289 0.000 0.963 202 D HN 0.215 nan 8.370 nan 0.000 0.506 203 G N -0.242 108.599 108.800 0.069 0.000 2.148 203 G HA2 -0.298 3.674 3.960 0.020 0.000 0.254 203 G HA3 -0.298 3.674 3.960 0.020 0.000 0.254 203 G C 0.763 175.667 174.900 0.006 0.000 0.981 203 G CA 0.572 45.686 45.100 0.022 0.000 0.670 203 G HN 0.400 nan 8.290 nan 0.000 0.528 204 V N -1.288 118.639 119.914 0.022 0.000 3.141 204 V HA 0.273 4.405 4.120 0.020 0.000 0.225 204 V C 0.760 176.641 176.094 -0.356 0.000 1.352 204 V CA 0.950 63.193 62.300 -0.095 0.000 1.316 204 V CB 0.132 32.001 31.823 0.078 0.000 1.126 204 V HN 0.391 nan 8.190 nan 0.000 0.493 205 H N 2.218 121.322 119.070 0.056 0.000 2.517 205 H HA 0.498 5.067 4.556 0.021 0.000 0.317 205 H C -2.629 172.610 175.328 -0.149 0.000 1.080 205 H CA -2.057 53.973 56.048 -0.029 0.000 1.301 205 H CB 0.919 30.698 29.762 0.028 0.000 1.425 205 H HN 0.248 nan 8.280 nan 0.000 0.471 206 P HA 0.027 nan 4.420 nan 0.000 0.274 206 P C 0.183 177.277 177.300 -0.344 0.000 1.237 206 P CA -0.510 62.289 63.100 -0.502 0.000 0.793 206 P CB 0.769 31.826 31.700 -1.071 0.000 0.977 207 T N -0.758 113.655 114.554 -0.235 0.000 2.814 207 T HA 0.151 4.513 4.350 0.020 0.000 0.284 207 T C 1.148 175.822 174.700 -0.042 0.000 0.998 207 T CA -0.555 61.498 62.100 -0.079 0.000 0.935 207 T CB -0.050 68.778 68.868 -0.065 0.000 1.167 207 T HN 0.156 nan 8.240 nan 0.000 0.545 208 L N 0.396 121.643 121.223 0.041 0.000 2.083 208 L HA 0.041 4.393 4.340 0.020 0.000 0.209 208 L C 2.646 179.507 176.870 -0.014 0.000 1.083 208 L CA 1.922 56.801 54.840 0.065 0.000 0.752 208 L CB -1.225 40.851 42.059 0.029 0.000 0.899 208 L HN 0.928 nan 8.230 nan 0.000 0.433 209 E N -0.952 119.215 120.200 -0.056 0.000 2.085 209 E HA -0.204 4.157 4.350 0.020 0.000 0.194 209 E C 2.062 178.583 176.600 -0.133 0.000 0.994 209 E CA 1.180 57.534 56.400 -0.076 0.000 0.801 209 E CB -0.419 29.239 29.700 -0.070 0.000 0.743 209 E HN 0.630 nan 8.360 nan 0.000 0.453 210 G N -0.554 108.113 108.800 -0.222 0.000 2.402 210 G HA2 -0.246 3.726 3.960 0.020 0.000 0.216 210 G HA3 -0.246 3.726 3.960 0.020 0.000 0.216 210 G C 1.064 175.692 174.900 -0.454 0.000 1.162 210 G CA 0.719 45.609 45.100 -0.349 0.000 0.777 210 G HN 0.262 nan 8.290 nan 0.000 0.539 211 Y N 1.183 121.228 120.300 -0.425 0.000 2.274 211 Y HA -0.006 4.555 4.550 0.020 0.000 0.290 211 Y C 2.781 178.452 175.900 -0.381 0.000 1.145 211 Y CA 1.047 58.746 58.100 -0.669 0.000 1.203 211 Y CB 0.112 38.103 38.460 -0.782 0.000 0.984 211 Y HN 0.036 nan 8.280 nan 0.000 0.533 212 K N 0.269 120.631 120.400 -0.064 0.000 2.103 212 K HA -0.036 4.296 4.320 0.020 0.000 0.204 212 K C 1.030 177.626 176.600 -0.006 0.000 1.052 212 K CA 0.547 56.831 56.287 -0.006 0.000 0.945 212 K CB -0.568 31.933 32.500 0.001 0.000 0.722 212 K HN 0.292 nan 8.250 nan 0.000 0.443 216 K N 1.278 121.803 120.400 0.207 0.000 2.026 216 K HA -0.049 4.283 4.320 0.020 0.000 0.208 216 K C 2.097 178.803 176.600 0.177 0.000 1.048 216 K CA 1.884 58.273 56.287 0.171 0.000 0.929 216 K CB -0.085 32.487 32.500 0.120 0.000 0.713 216 K HN 0.229 nan 8.250 nan 0.000 0.439 217 I N 0.168 120.862 120.570 0.208 0.000 2.202 217 I HA -0.229 3.953 4.170 0.020 0.000 0.242 217 I C 2.336 178.555 176.117 0.170 0.000 1.091 217 I CA 0.722 62.131 61.300 0.182 0.000 1.368 217 I CB -0.177 37.956 38.000 0.221 0.000 1.058 217 I HN 0.047 nan 8.210 nan 0.000 0.410 218 V N 1.110 121.205 119.914 0.301 0.000 2.548 218 V HA -0.188 3.944 4.120 0.020 0.000 0.249 218 V C 2.288 178.481 176.094 0.164 0.000 1.055 218 V CA 1.559 64.013 62.300 0.255 0.000 1.065 218 V CB -0.068 32.063 31.823 0.513 0.000 0.681 218 V HN 0.307 nan 8.190 nan 0.000 0.462 219 L N -0.271 121.063 121.223 0.185 0.000 2.046 219 L HA -0.187 4.165 4.340 0.020 0.000 0.208 219 L C 2.544 179.243 176.870 -0.285 0.000 1.077 219 L CA 2.166 56.979 54.840 -0.045 0.000 0.747 219 L CB -0.497 41.604 42.059 0.069 0.000 0.896 219 L HN 0.426 nan 8.230 nan 0.000 0.432 220 E N 0.058 120.239 120.200 -0.032 0.000 2.072 220 E HA -0.223 4.139 4.350 0.020 0.000 0.191 220 E C 2.222 178.835 176.600 0.023 0.000 0.985 220 E CA 1.108 57.528 56.400 0.034 0.000 0.801 220 E CB 0.031 29.778 29.700 0.078 0.000 0.750 220 E HN 0.463 nan 8.360 nan 0.000 0.452 221 A N 0.770 123.593 122.820 0.006 0.000 1.898 221 A HA -0.152 4.180 4.320 0.020 0.000 0.216 221 A C 2.116 179.697 177.584 -0.006 0.000 1.181 221 A CA 1.141 53.178 52.037 -0.000 0.000 0.620 221 A CB -0.540 18.441 19.000 -0.032 0.000 0.819 221 A HN 0.277 nan 8.150 nan 0.000 0.442 222 I N -0.993 119.551 120.570 -0.043 0.000 2.179 222 I HA -0.284 3.898 4.170 0.020 0.000 0.242 222 I C 2.336 178.514 176.117 0.101 0.000 1.088 222 I CA 1.655 62.946 61.300 -0.014 0.000 1.357 222 I CB -0.543 37.442 38.000 -0.025 0.000 1.051 222 I HN 0.470 nan 8.210 nan 0.000 0.409 223 H N 0.124 119.262 119.070 0.113 0.000 2.456 223 H HA -0.135 4.433 4.556 0.019 0.000 0.296 223 H C 2.344 177.713 175.328 0.068 0.000 1.079 223 H CA 1.335 57.439 56.048 0.095 0.000 1.322 223 H CB -0.008 29.812 29.762 0.096 0.000 1.388 223 H HN 0.229 nan 8.280 nan 0.000 0.538 224 K N -0.057 120.440 120.400 0.161 0.000 2.243 224 K HA 0.033 4.365 4.320 0.020 0.000 0.201 224 K C 1.793 178.441 176.600 0.080 0.000 1.051 224 K CA 1.194 57.544 56.287 0.106 0.000 0.970 224 K CB -0.609 31.941 32.500 0.083 0.000 0.755 224 K HN 0.219 nan 8.250 nan 0.000 0.465 225 T N 0.599 115.196 114.554 0.071 0.000 2.983 225 T HA 0.227 4.589 4.350 0.020 0.000 0.250 225 T C 0.613 175.346 174.700 0.056 0.000 1.037 225 T CA 0.656 62.786 62.100 0.050 0.000 1.142 225 T CB 0.131 69.014 68.868 0.025 0.000 0.876 225 T HN 0.237 nan 8.240 nan 0.000 0.455 226 V N 3.057 123.019 119.914 0.079 0.000 2.398 226 V HA 0.472 4.604 4.120 0.020 0.000 0.286 226 V C -0.138 176.014 176.094 0.096 0.000 1.026 226 V CA -0.861 61.489 62.300 0.084 0.000 0.868 226 V CB 1.495 33.377 31.823 0.098 0.000 0.982 226 V HN 0.155 nan 8.190 nan 0.000 0.443 227 K N 0.000 120.441 120.400 0.068 0.000 2.780 227 K HA 0.000 4.332 4.320 0.020 0.000 0.191 227 K CA 0.000 56.319 56.287 0.054 0.000 0.838 227 K CB 0.000 32.524 32.500 0.040 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543